Navigation

HEAS Data Platform · Materials Science Database

Pu5Tc3Sn

Alexandria ALEX

Alex-ID: agm072298780 · Space group: P6/mmm (#191)

Basic Information

Formula
Pu5Tc3Sn
Alex-ID
agm072298780
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
206.34
ų
Cell a
5.7494
Å
Cell b
5.7494
Å
Cell c
7.2081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Tc3Sn
Pu
5.00 · 55.6%
Tc
3.00 · 33.3%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1123
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-106.6058
eV
Raw total energy
-106.6058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.6720
Total magnetisation
23.2806
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Pu2Sn Pu Tc

Computed at

2024-09-24 22:23:59.990335

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072298780).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm072298780
data_agm072298780
_cell_length_a     5.74937
_cell_length_b     5.74937
_cell_length_c     7.20811
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       206.34439
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.66667 0.33333 0.80378 1.00000
  Pu3 Pu 0.33333 0.66667 0.19622 1.00000
  Pu4 Pu 0.33333 0.66667 0.80378 1.00000
  Pu5 Pu 0.66667 0.33333 0.19622 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Tc3 Tc 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Get direct link